iterations/neb0_image01_iter59.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image01
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.202776205716 0.529202874435 0.30487755201} C1 1 1
14 {} {0.256559122637 0.491532470277 0.26323285476} Si1 2 1
14 {} {0.155917521006 0.537468466071 0.224480105021} Si2 3 1
8 {} {0.268738434277 0.523398704231 0.164511883783} O1 4 1
8 {} {0.296891803269 0.511719861446 0.333233369323} O2 5 1
6 {} {0.254214828101 0.398335888868 0.257096897318} C2 6 1
6 {} {0.124077223041 0.4581150928 0.20705621984} C3 7 1
8 {} {0.180022230639 0.563170523965 0.129636594813} O3 8 1
8 {} {0.120786342014 0.59845518926 0.253392694175} O4 9 1
14 {} {0.348115324832 0.54118381824 0.339835347896} Si3 10 1
7 {} {0.382996920117 0.478961086464 0.382059882355} N1 11 1
14 {} {0.437360934194 0.476746280682 0.341130892495} Si4 12 1
14 {} {0.362455697477 0.424364675263 0.464059105595} Si5 13 1
7 {} {0.332907249591 0.461475083665 0.549634246935} N2 14 1
7 {} {0.459860066892 0.555974242285 0.347286311816} N3 15 1
1 {} {0.19101768026 0.501158545534 0.363743904495} H1 16 1
1 {} {0.210695620282 0.580142448294 0.328578232322} H2 17 1
1 {} {0.243563815479 0.5451316847 0.134741096023} H3 18 1
1 {} {0.248934233227 0.375266820421 0.322877296668} H4 19 1
1 {} {0.285890893943 0.379073583395 0.230381685239} H5 20 1
1 {} {0.227411861827 0.381485054204 0.21224402319} H6 21 1
1 {} {0.0976859084356 0.464799884612 0.156932188412} H7 22 1
1 {} {0.108334172744 0.440800737235 0.269192329455} H8 23 1
1 {} {0.146097667981 0.417857737818 0.183492062433} H9 24 1
1 {} {0.161492019697 0.586947994201 0.0872626940874} H10 25 1
1 {} {0.0923435107916 0.585500503863 0.278098188556} H11 26 1
1 {} {0.364767476911 0.561828689209 0.250415747557} H12 27 1
1 {} {0.346429784065 0.600010683354 0.400879693405} H13 28 1
1 {} {0.46101947069 0.42359694767 0.392912157844} H14 29 1
1 {} {0.439159022083 0.459651800353 0.24443789137} H15 30 1
1 {} {0.331110480292 0.375100435136 0.423209842364} H16 31 1
1 {} {0.401965550314 0.38979577581 0.503360728451} H17 32 1
1 {} {0.301202092553 0.477578550387 0.537765506363} H18 33 1
1 {} {0.348464536352 0.492679362151 0.593164086035} H19 34 1
1 {} {0.482317854509 0.571254878597 0.301235150937} H20 35 1
1 {} {0.465691864573 0.578701174337 0.407099604115} H21 36 1
6 {} {0.657754651797 0.637543543675 0.507164367531} C4 37 1
14 {} {0.618319067261 0.573099363986 0.460113945197} Si6 38 1
14 {} {0.655383967504 0.724006654687 0.461666182373} Si7 39 1
8 {} {0.615959709646 0.580889293864 0.350468089546} O5 40 1
8 {} {0.638616936335 0.498705179778 0.484682048028} O6 41 1
6 {} {0.561015280589 0.578755563574 0.509000532781} C5 42 1
6 {} {0.60760530585 0.774260855182 0.50604560299} C6 43 1
8 {} {0.652603370048 0.712242186409 0.351271179577} O7 44 1
8 {} {0.702633246903 0.766570997236 0.477318529155} O8 45 1
14 {} {0.648706425964 0.420661272981 0.456484778682} Si8 46 1
7 {} {0.603231459096 0.368538215656 0.473811239368} N4 47 1
14 {} {0.583524631483 0.319535503595 0.38501048922} Si9 48 1
14 {} {0.57842007642 0.363956340214 0.580180470789} Si10 49 1
7 {} {0.613367221237 0.383445876141 0.667589748463} N5 50 1
7 {} {0.618092782828 0.256591110941 0.347573795618} N6 51 1
1 {} {0.653990840156 0.639085400771 0.580302968851} H22 52 1
1 {} {0.691834408116 0.619107178798 0.493884478437} H23 53 1
1 {} {0.628354487922 0.623028564206 0.327968484703} H24 54 1
1 {} {0.56068141663 0.569429911866 0.58132155357} H25 55 1
1 {} {0.539053080619 0.541454643369 0.477554666272} H26 56 1
1 {} {0.546295062714 0.62845542786 0.497340451072} H27 57 1
1 {} {0.606725077096 0.824845488101 0.477240934532} H28 58 1
1 {} {0.610093753566 0.779652891423 0.57895334121} H29 59 1
1 {} {0.575387804805 0.750263709666 0.491932539978} H30 60 1
1 {} {0.659829534426 0.74998682104 0.31322069592} H31 61 1
1 {} {0.702976067189 0.800615771727 0.523474163896} H32 62 1
1 {} {0.660239960124 0.4155490598 0.359735719437} H33 63 1
1 {} {0.687850499169 0.399673590347 0.511314504185} H34 64 1
1 {} {0.541560195864 0.287970610574 0.418219407824} H35 65 1
1 {} {0.575376628206 0.362314561698 0.305590224754} H36 66 1
1 {} {0.540695915361 0.412327173688 0.586801749441} H37 67 1
1 {} {0.562019670725 0.294092451251 0.591397399955} H38 68 1
1 {} {0.619859723523 0.432221017749 0.681194801883} H39 69 1
1 {} {0.640626016641 0.354713150273 0.680694817788} H40 70 1
1 {} {0.642414457767 0.267252953657 0.302350665936} H41 71 1
1 {} {0.627303717935 0.217993265451 0.387385653014} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end